element(s):
['Hg']
AFLOW prototype label:
A_hR1_166_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.9368596', '1.6010937']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hg']
representative atom coordinates =  [[0 0 0]]
spacegroup =  166
cell =  [[3.9369, 0, 0], [-1.96845, 3.409455412159, 0], [0, 0, 6.3033]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:51:46       -1.162882        1.2984
BFGS:    1 15:51:46       -1.205504        0.9649
BFGS:    2 15:51:46       -1.265566        0.1930
BFGS:    3 15:51:46       -1.269055        0.0672
BFGS:    4 15:51:46       -1.269282        0.0785
BFGS:    5 15:51:46       -1.269695        0.1138
BFGS:    6 15:51:46       -1.270826        0.1725
BFGS:    7 15:51:46       -1.273434        0.2512
BFGS:    8 15:51:46       -1.277963        0.3192
BFGS:    9 15:51:46       -1.282455        0.3377
BFGS:   10 15:51:46       -1.287186        0.3256
BFGS:   11 15:51:46       -1.292006        0.2911
BFGS:   12 15:51:46       -1.296577        0.2394
BFGS:   13 15:51:46       -1.300443        0.1763
BFGS:   14 15:51:46       -1.303211        0.1090
BFGS:   15 15:51:46       -1.304726        0.0450
BFGS:   16 15:51:46       -1.305096        0.0028
BFGS:   17 15:51:46       -1.305100        0.0003
BFGS:   18 15:51:46       -1.305100        0.0001
BFGS:   19 15:51:46       -1.305100        0.0000
BFGS:   20 15:51:46       -1.305100        0.0000
BFGS:   21 15:51:46       -1.305100        0.0000
Minimization converged after 21 steps.
Maximum force component: 1.1999647508919557e-31 eV/Angstrom
Maximum stress component: 1.5188645674479265e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg']
basis =  [[9.09440202e-33 1.41822372e-32 8.65623173e-33]
 [6.66666667e-01 3.33333333e-01 3.33333333e-01]
 [3.33333333e-01 6.66666667e-01 6.66666667e-01]]
cellpar =  Cell([[4.471208572216076, -5.457985268474624e-17, -7.283201808883298e-17], [-2.235604286108038, 3.872180209157871, -2.2737894891252043e-16], [-3.5980776636835096e-16, 3.362711906370048e-17, 5.47608973219526]])
forces =  [[ 1.83706336e-32 -2.12125805e-32  1.12496695e-31]
 [ 1.29124916e-48 -2.12125805e-32 -2.99991188e-32]
 [ 1.83706336e-32 -2.12125805e-32  1.19996475e-31]]
stress =  [ 1.51886457e-10  1.51886457e-10  6.33198457e-11  1.60502725e-26
  1.53999185e-26 -1.78408909e-26]
energy per atom =  -0.4350334596575613
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hR1_166_a, while relaxed is A_cP1_221_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.